Antisites in III-V semiconductors: Density functional theory calculations

Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under differ...

Full description

Saved in:
Bibliographic Details
Published inJournal of applied physics Vol. 116; no. 2
Main Authors Chroneos, A., Tahini, H. A., Schwingenschlögl, U., Grimes, R. W.
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 14.07.2014
Subjects
Antisite defects
ATOMS
CHARGE STATES
Computer simulation
CONCENTRATION RATIO
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL DEFECTS
CRYSTAL GROWTH
DENSITY FUNCTIONAL METHOD
Density functional theory
Energy of formation
FERMI LEVEL
FORMATION HEAT
Free energy
Group III-V semiconductors
Heat of formation
POINT DEFECTS
SEMICONDUCTOR MATERIALS
Semiconductors
SIMULATION
Size effects
STOICHIOMETRY
VACANCIES
Online AccessGet full text

Cover

More Information
Summary:Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (IIIVq) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (VIIIq) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, IIIVq defects dominate under III-rich conditions and VIIIq under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4887135